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Structure and dynamics of Xe monolayers adsorbed on Cu(111) and Pt(111) surfaces studied in the density functional approach

Lazić, Predrag; Brako, Radovan; Gumhalter, Branko (2007) Structure and dynamics of Xe monolayers adsorbed on Cu(111) and Pt(111) surfaces studied in the density functional approach. Journal of Physics: Condensed Matter, 19 (30). pp. 305004-1. ISSN 0953-8984

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We review theoretical treatments of physisorption of Xe on Cu(111) and Pt(111) surfaces within the recently proposed extended density functional approach that explicitly takes into account the van der Waals interactions among the constituents of adsorption systems. Based on tests of the various currently used approximations for the density functionals, and of the different treatments of long-range correlation effects which we carried out for a prototype system of a Kr dimer, we have adopted in the present study the schemes that are appropriate to systems consisting of nearly isolated fragments. In this approach the coefficients of van der Waals expansion are deduced from the DFT calculations of intrafragment electronic densities. Such generalized DFT calculations of potential energy surfaces yield a structure of Xe adlayers in good agreement with experiments and retrieve the dilation of the commensurate monolayer phase with strongly reduced intralayer Xe-Xe radial force constants. This approach provides a first principles interpretation of the observed vibrational properties of commensurate adlayers of Xe physisorbed on Cu(111) and Pt(111) surfaces.

Item Type: Article
Uncontrolled Keywords: physisorbed layers; van der Waals forces; density functional; surface phonons
Subjects: NATURAL SCIENCES > Physics > Condensed Matter Physics
Divisions: Theoretical Physics Division
Project titleProject leaderProject codeProject type
Površine i nanostrukture: Teorijski pristupi i numerički proračuni[5180] Brako, Radovan098-0352828-2863MZOS
Kvantna stanja, ultrabrza dinamika i dekoherencija u nanostrukturnim sistemimaGumhalter, Branko035-0352828-2839MZOS
Depositing User: Predrag Lazić
Date Deposited: 31 Jan 2013 15:10
DOI: 10.1088/0953-8984/19/30/305004

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